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A realistic model for curve crossing in diatomic molecules
Author(s) -
Broeckhove J.,
Lathouwers L.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560390402
Subject(s) - diatomic molecule , born–oppenheimer approximation , adiabatic process , adiabatic theorem , potential energy , born–huang approximation , physics , generator (circuit theory) , avoided crossing , coupling (piping) , quantum mechanics , molecule , mathematics , mathematical analysis , approximation error , materials science , power (physics) , excited state , metallurgy
We present a model system for the study of curve‐crossing situations in diatomic molecules. All model parameters are determined by the potential energy topology. No coupling functions are fitted. The standard approximation schemes (Born–Oppenheimer approximation, adiabatic approximation, and the generator coordinate approximation) are then applied. The result of these numerical experiments suggest that the generator coordinate approximation is able to remove 80%–90% of the nonadiabatic effect on all levels throughout the crossing region.